4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one

C11H12N6O2S — CID 62898172

IUPAC4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1
InChIInChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18)
InChIKeyFBPXGNLITNZSGR-UHFFFAOYSA-N
MW292.32 g/mol
LogP-0.31
Rot. Bonds2

About 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one

4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one (PubChem CID 62898172) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
PubChem CID62898172
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1
InChIInChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18)
InChIKeyFBPXGNLITNZSGR-UHFFFAOYSA-N
XLogP-0.31
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one (CID 62898172) is 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2sccc2-n2cnnn2)CCCN1.
What is the InChIKey of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
The InChIKey is FBPXGNLITNZSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c18-9-6-16(4-1-3-12-9)11(19)10-8(2-5-20-10)17-7-13-14-15-17/h2,5,7H,1,3-4,6H2,(H,12,18).
What are the key properties of 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one?
4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one has a molecular weight of 292.32 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).